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All results from a given calculation for PO2 (Phosphorus dioxide)

using model chemistry: PBE1PBE/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at PBE1PBE/6-31G*
 hartrees
Energy at 0K-491.468196
Energy at 298.15K-491.469356
HF Energy-491.468196
Nuclear repulsion energy98.077260
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBE1PBE/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1085 1031 2.51      
2 A1 398 378 28.61      
3 B2 1336 1269 80.65      

Unscaled Zero Point Vibrational Energy (zpe) 1409.3 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1339.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/6-31G*
ABC
3.13978 0.28371 0.26020

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.301
O2 0.000 1.363 -0.283
O3 0.000 -1.363 -0.283

Atom - Atom Distances (Å)
  P1 O2 O3
P11.48281.4828
O21.48282.7257
O31.48282.7257

picture of Phosphorus dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 P1 O3 133.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability